REMARK Name = BDB001581 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.895 0.913 -0.946 0.00 0.00 +0.032 C ATOM 2 C LIG 1 -2.366 -0.536 -1.081 0.00 0.00 +0.163 C ATOM 3 C LIG 1 -0.848 -0.614 -1.380 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -0.077 -1.239 -0.644 0.00 0.00 -0.274 OA ATOM 5 N LIG 1 -0.386 0.106 -2.462 0.00 0.00 -0.285 N ATOM 6 C LIG 1 -1.256 0.480 -3.576 0.00 0.00 +0.077 C ATOM 7 C LIG 1 -0.318 0.598 -4.776 0.00 0.00 +0.025 C ATOM 8 C LIG 1 1.022 0.951 -4.160 0.00 0.00 +0.034 C ATOM 9 C LIG 1 -2.016 1.768 -3.262 0.00 0.00 +0.023 C ATOM 10 C LIG 1 1.038 0.159 -2.846 0.00 0.00 +0.162 C ATOM 11 C LIG 1 -3.207 1.534 -2.327 0.00 0.00 +0.009 C ENDROOT BRANCH 2 12 ATOM 12 N LIG 1 -2.612 -1.294 0.152 0.00 0.00 -0.302 N ATOM 13 H LIG 1 -2.047 -1.030 0.949 0.00 0.00 +0.150 HD ATOM 14 C LIG 1 -2.981 -2.623 0.094 0.00 0.00 +0.230 C ATOM 15 O LIG 1 -3.347 -3.177 -0.942 0.00 0.00 -0.274 OA BRANCH 14 16 ATOM 16 C LIG 1 -2.910 -3.361 1.452 0.00 0.00 +0.137 C BRANCH 16 17 ATOM 17 N LIG 1 -3.745 -4.578 1.397 0.00 0.00 -0.320 NA ATOM 18 H LIG 1 -3.419 -5.132 0.599 0.00 0.00 +0.119 HD ATOM 19 H LIG 1 -4.688 -4.298 1.119 0.00 0.00 +0.119 HD ENDBRANCH 16 17 BRANCH 16 20 ATOM 20 C LIG 1 -1.452 -3.706 1.786 0.00 0.00 +0.024 C ATOM 21 C LIG 1 -1.285 -4.312 3.174 0.00 0.00 +0.006 C ENDBRANCH 16 20 ENDBRANCH 14 16 ENDBRANCH 2 12 BRANCH 10 22 ATOM 22 C LIG 1 2.044 0.828 -1.867 0.00 0.00 +0.234 C ATOM 23 N LIG 1 1.951 0.418 -0.560 0.00 0.00 -0.303 N ATOM 24 H LIG 1 1.319 -0.356 -0.366 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 2.945 1.570 -2.256 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 3.040 0.595 0.387 0.00 0.00 +0.134 C BRANCH 26 27 ATOM 27 C LIG 1 2.482 0.835 1.792 0.00 0.00 -0.023 A ATOM 28 C LIG 1 1.532 1.855 1.978 0.00 0.00 +0.006 A ATOM 29 C LIG 1 1.010 2.135 3.242 0.00 0.00 +0.000 A ATOM 30 C LIG 1 1.429 1.403 4.346 0.00 0.00 +0.000 A ATOM 31 C LIG 1 2.382 0.401 4.190 0.00 0.00 +0.000 A ATOM 32 C LIG 1 2.912 0.127 2.926 0.00 0.00 +0.006 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 4.016 -0.572 0.244 0.00 0.00 -0.023 A ATOM 34 C LIG 1 5.380 -0.323 0.028 0.00 0.00 +0.006 A ATOM 35 C LIG 1 6.284 -1.378 -0.103 0.00 0.00 +0.000 A ATOM 36 C LIG 1 5.840 -2.697 -0.020 0.00 0.00 +0.000 A ATOM 37 C LIG 1 4.491 -2.963 0.192 0.00 0.00 +0.000 A ATOM 38 C LIG 1 3.583 -1.911 0.321 0.00 0.00 +0.006 A ENDBRANCH 26 33 ENDBRANCH 23 26 ENDBRANCH 10 22 BRANCH 1 39 ATOM 39 C LIG 1 -2.001 1.803 -0.051 0.00 0.00 +0.086 C BRANCH 39 40 ATOM 40 N LIG 1 -2.655 3.086 0.228 0.00 0.00 -0.316 NA ATOM 41 H LIG 1 -2.734 3.631 -0.629 0.00 0.00 +0.122 HD BRANCH 40 43 ATOM 42 C LIG 1 -2.628 5.189 1.462 0.00 0.00 +0.020 C ATOM 43 C LIG 1 -1.923 3.862 1.229 0.00 0.00 +0.077 C ENDBRANCH 40 43 ENDBRANCH 39 40 ENDBRANCH 1 39 TORSDOF 11